Crystallography Open Database

Information card for entry 1515075

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Structure parameters

Formula	C60 H40
Calculated formula	C60 H40
SMILES	c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc(c6ccc2cc6)cc5)cc4)cc3)cc1
Title of publication	Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP
Authors of publication	Xia, Jianlong; Bacon, Jeffrey W.; Jasti, Ramesh
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3018
a	15.9075 ± 0.0004 Å
b	8.1405 ± 0.0002 Å
c	20.7418 ± 0.0006 Å
α	90°
β	108.655 ± 0.002°
γ	90°
Cell volume	2544.84 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515075.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515075.cif
110860	2014-04-20	cif/ Adding structures of 1515074, 1515075, 1515076 via cif-deposit CGI script.	1515075.cif